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Updated: Jul 27, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Preliminary Assessment of the First-Order Density Matrix in Quantum Monte Carlo from Density Matrix Theory

Wagner F D Angelotti1, José R S Politi2, Rogério Custodio3

  • 1Institute of Exact and Technological Sciences, Department of Applied Mathematics, Federal University of Triângulo Mineiro, Uberaba 38064-200, Minas Gerais, Brazil.

Journal of Chemical Theory and Computation
|June 9, 2023
PubMed

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